Back to Search
Molecule
N-[(2′-Cyano[1,1′-Biphenyl]-4-Yl)Methyl]-L-Valine Methyl Ester
CAS: 137863-89-9 · C20H22N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 137863-89-9
- Molecular Formula
- C20H22N2O2
- Molecular Mass
- 322.41 g/mol
Identifiers
CAS Registry Number
137863-89-9
SMILES
COC(=O)[C@@H](NCc1ccc(-c2ccccc2C#N)cc1)C(C)C
InChI Key
ZQHINOUCNQKQEV-IBGZPJMESA-N
InChI
InChI=1S/C20H22N2O2/c1-14(2)19(20(23)24-3)22-13-15-8-10-16(11-9-15)18-7-5-4-6-17(18)12-21/h4-11,14,19,22H,13H2,1-3H3/t19-/m0/s1
Names and Synonyms
- N-[(2′-Cyano[1,1′-Biphenyl]-4-Yl)Methyl]-L-Valine Methyl Ester Synonym
- L-Valine, N-[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]-, methyl ester Synonym
- N-[(2′-Cyano[1,1′-biphenyl]-4-yl)methyl]-L-valine methyl ester Synonym
- (S)-Methyl 2-(((2′-cyano-[1,1′-biphenyl]-4-yl)methyl)amino)-3-methylbutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.41 g/mol | CAS Common Chemistry |
| 322.4080000000001 g/mol | RDKit | |
| 322.408 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1C=2C=CC(=CC2)CNC(C(=O)OC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H22N2O2/c1-14(2)19(20(23)24-3)22-13-15-8-10-16(11-9-15)18-7-5-4-6-17(18)12-21/h4-11,14,19,22H,13H2,1-3H3/t19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQHINOUCNQKQEV-IBGZPJMESA-N | CAS Common Chemistry |
| Name | N-[(2′-Cyano[1,1′-biphenyl]-4-yl)methyl]-L-valine methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.12 Ų | RDKit |
| LogP | 3.512480000000002 | RDKit |
| 3.5125 | RDKit | |
| 3.27 | chempirical lib | |
| Molar Refractivity | 94.07470000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 322.168127944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 322.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H22N2O2.
